7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid;hydrate

C8H12O6 — CID 23615703

IUPAC7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid;hydrate
SMILESO.O=C(O)C1C2CCC(O2)C1C(=O)O
InChIInChI=1S/C8H10O5.H2O/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;/h3-6H,1-2H2,(H,9,10)(H,11,12);1H2
InChIKeyRHLALKDQINFLPM-UHFFFAOYSA-N
MW204.18 g/mol
LogP-0.88
Rot. Bonds2

About 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid;hydrate

7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid;hydrate (PubChem CID 23615703) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid;hydrate.

Molecular Properties

Compound Name7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid;hydrate
PubChem CID23615703
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid;hydrate
SMILESO.O=C(O)C1C2CCC(O2)C1C(=O)O
InChIInChI=1S/C8H10O5.H2O/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;/h3-6H,1-2H2,(H,9,10)(H,11,12);1H2
InChIKeyRHLALKDQINFLPM-UHFFFAOYSA-N
XLogP-0.88
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Norcantharidin
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Endothal disodium salt
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4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-
CID 93004
Endothal dipotassium salt
CID 76970240
rel-(1R,2S,3R,4S)-2,3-Dimethyl-7-oxabicyclo(2.2.1)heptane-2,3-dicarboxylic acid
CID 121475
3,6-endo-Oxohexahydrophthalic acid
CID 3225
Disodium endothal
CID 8519
7-Oxabicyclo(2.2.1)heptane-2,3-dicarboxylic acid, (endo,exo)-
CID 166776
Cantharidic_acid
CID 2544
(4R,7S)-Hexahydro-4,7-epoxyisobenzofuran-1,3-dione
CID 6852411
7-[3-(Hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 23325546

Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid;hydrate?
The IUPAC name of 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid;hydrate (CID 23615703) is 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid;hydrate.
What is the SMILES notation for 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid;hydrate?
The canonical SMILES for 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid;hydrate is O.O=C(O)C1C2CCC(O2)C1C(=O)O.
What is the InChIKey of 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid;hydrate?
The InChIKey is RHLALKDQINFLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5.H2O/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;/h3-6H,1-2H2,(H,9,10)(H,11,12);1H2.
What are the key properties of 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid;hydrate?
7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid;hydrate has a molecular weight of 204.18 g/mol, XLogP of -0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid;hydrate is sourced from PubChem (CID 23615703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).